Information card for entry 7244619

Structure parameters

• Formula: C60 H44 Br2 N6 O20 Zn4
• Calculated formula: C60 H44 Br2 N6 O20 Zn4
• Title of publication: Zn/Cu Complexes Constructed through Selective in Situ Br−Cl Exchange: Synthesis, Structures, Properties, and DFT Insights into the Cu-Catalyzed Mechanism
• Authors of publication: Si, Chang-Dai; Zhang, Jianbin; Pan, Feng-Feng; Wang, Peng; Liao, Tian-Lu; Zheng, Wan-He; Yuan, Kun; Liu, Jia-Cheng
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 10.4588 ± 0.0004 Å
• b: 11.5667 ± 0.0003 Å
• c: 24.5591 ± 0.0013 Å
• α: 86.973 ± 0.003°
• β: 89.332 ± 0.004°
• γ: 80.888 ± 0.003°
• Cell volume: 2929.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No